4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide

C48H54F3N11O8 — CID 167462946

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 167462946) has the molecular formula C48H54F3N11O8 and a molecular weight of 970.02 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 167462946
• Molecular Formula: C48H54F3N11O8
• Molecular Weight: 970.02 g/mol
• Exact Mass: 969.41
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C(=O)CCCN3CC4(C3)CN(c3cccc5c3C(=O)N(C3CCC(=O)NC3=O)C5=O)C4)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C48H54F3N11O8/c1-57-35-21-52-46(56-40(35)61(28-7-3-4-8-28)26-48(50,51)45(57)69)54-32-20-31(49)30(19-36(32)70-2)41(65)53-27-14-17-59(18-15-27)38(64)11-6-16-58-22-47(23-58)24-60(25-47)33-10-5-9-29-39(33)44(68)62(43(29)67)34-12-13-37(63)55-42(34)66/h5,9-10,19-21,27-28,34H,3-4,6-8,11-18,22-26H2,1-2H3,(H,53,65)(H,52,54,56)(H,55,63,66)
• InChIKey: WUUTZMQBKWQBMY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 210.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.02
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 167462946) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(C(=O)CCCN3CC4(C3)CN(c3cccc5c3C(=O)N(C3CCC(=O)NC3=O)C5=O)C4)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is WUUTZMQBKWQBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F3N11O8/c1-57-35-21-52-46(56-40(35)61(28-7-3-4-8-28)26-48(50,51)45(57)69)54-32-20-31(49)30(19-36(32)70-2)41(65)53-27-14-17-59(18-15-27)38(64)11-6-16-58-22-47(23-58)24-60(25-47)33-10-5-9-29-39(33)44(68)62(43(29)67)34-12-13-37(63)55-42(34)66/h5,9-10,19-21,27-28,34H,3-4,6-8,11-18,22-26H2,1-2H3,(H,53,65)(H,52,54,56)(H,55,63,66).

What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 970.02 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 167462946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).